Information card for entry 4104057

Structure parameters

• Formula: C336 H312 O123 Pb12
• Calculated formula: C336 H312 O123 Pb12
• SMILES: C12c3cc4c(cc3)c3c5C(c6cc7C8=[O][Pb]9([OH2])(O8)[O]=C(c8cc%10c(cc8)c8c(c%11c%12c%13cc(C%14=[O][Pb]%15([OH2])([O]=C(c%16cc%17c(cc%16)c%16c%18C(c%19cc%20C%21=[O][Pb]%22([OH2])(O%21)[O]=C(c%21cc%23c(cc%21)c%21c(c%24c%25c(cc(C%26=[O][Pb]([OH2])([O]=1)(O2)O%26)cc%25)C(CC)(CC)c%24c1c2c(cc(C%24=[O][Pb]%25([OH2])([O]=C(c%26cc%27c(cc%26)c%26c(c%28c%29c%30cc(C%31=[O][Pb]%32([OH2])(O%31)[O]=C(c%31cc%33c(cc%31)c%31c(c%34c%35c(cc(C%36=[O][Pb]%37([OH2])([O]=C(c%38cc%39c(cc%38)c%38c%40C(c%41cc(C%42=[O][Pb]%43([OH2])(O%42)[O]=C(c%42cc%44c(cc%42)c%42c(C%44(CC)CC)c%44c%45c(cc(C%46=[O][Pb]%47([OH2])([O]=C(c%48cc%49c(cc%48)c(c%28C%30(CC)CC)c%26C%49(CC)CC)O%47)O%46)cc%45)C(c%44c%26c%28c(cc(C%30=[O][Pb]%44([OH2])([O]=C(c%45cc%46c(cc%45)c(c(C%46(CC)CC)c5c6cc7)c3C4(CC)CC)O%44)O%30)cc%28)C(c%42%26)(CC)CC)(CC)CC)O%43)ccc%41c%40c3C(c4cc(C5=[O][Pb]6([OH2])(O5)[O]=C(c5cc7c(cc5)c(c8C7(CC)CC)c%11C%13(CC)CC)O6)ccc4c3c%38C%39(CC)CC)(CC)CC)(CC)CC)O%37)O%36)cc%35)C(CC)(CC)c%34c3c4c(cc(C5=[O][Pb]6([OH2])([O]=C(c7cc8c(cc7)c(c(c%18c%19cc%20)C8(CC)CC)c%16C%17(CC)CC)O6)O5)cc4)C(c%313)(CC)CC)C%33(CC)CC)O%32)cc%29)C%27(CC)CC)O%25)O%24)cc2)C(c%211)(CC)CC)C%23(CC)CC)O%22)(CC)CC)O%15)O%14)cc%12)C%10(CC)CC)O9)(CC)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Metathesis in Single Crystal: Complete and Reversible Exchange of Metal Ions Constituting the Frameworks of Metal-Organic Frameworks
• Authors of publication: Sunirban Das; Hyunuk Kim; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3814 - 3815
• a: 48.535 ± 0.006 Å
• b: 48.535 ± 0.006 Å
• c: 48.535 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 114331 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 226
• Hermann-Mauguin space group symbol: F m -3 c
• Hall space group symbol: -F 4a 2 3
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No